PS8 Excel

# PS8 Excel - Problem Set 8 Constants Number 1b and 1c a k v1...

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Constants Number 1b) and 1 a 3.779 Bohr k 0.368 Hartree v1 0.919 Hartree v2 0.735 Hartree Parameter R 1.5 Bohr one of the T matrices Integrals equivalent integrals AA + BB <A]B> 0.67 AA + BB 1.07 <A]T[A> 0.36750 <B]T[B> AB + BA 0.99 <A]T[B> 0.25 <B]T[A> <A]V[A> -1.58 <B]V[B> <A]V[B> -1.23 <B]V[A> Un-normalized electroni <AA]dV[AA> 1.47 <BB]dV[BB> AA + BB <AB]dV[AA> 0.49 <BA]dV[BB> AA + BB -3.89 <BB]dV[AA> 0.33 *** AB + BA -5.22 <AB]dV[AB> 0.24 <BA]dV[BA> *** the following integrals are equivalent Normalized electronic H <BB]dV[AA> AA + BB <AA]dV[BB> AA + BB -1.34 <AB]dV[BA> AB + BA -1.800 <BA]dV[AB> Notes: Our basis for this question is not normalized. For ease of algebra, we normalize the electronic ham Our basis for this question is also non-orthogonal. Normally, adding on a constant term to the Ham This is only true for orthogonal basis functions, though, where the constant term ends up being ad after we diagonalize the electronic hamiltonian. Excel's "Solver" Add-In is a powerful tool for optimizing functions. For instructions on using it, see a table of R values and manually find the minimum. This method has the advantage of easy plottin The following table values were collected manually Table of Results R E1 E2 0.25 4.172 -0.139 0.50

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## This note was uploaded on 05/14/2010 for the course CHEM 120ACHEM taught by Professor Chandler during the Spring '10 term at Berkeley.

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PS8 Excel - Problem Set 8 Constants Number 1b and 1c a k v1...

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